N-[(5-methylthiophen-2-yl)methyl]-2-(morpholin-2-yl)-N-(pyridin-4-ylmethyl)acetamide

• ChemBase编号: 749375
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: C(=O)(N(Cc1sc(cc1)C)Cc1ccncc1)CC1OCCNC1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)CC1OCCNC1)Cc1ccncc1
• InChI: InChI=1S/C18H23N3O2S/c1-14-2-3-17(24-14)13-21(12-15-4-6-19-7-5-15)18(22)10-16-11-20-8-9-23-16/h2-7,16,20H,8-13H2,1H3
• InChIKey: RFLNNNGXBJXHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-2-(morpholin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-2-(morpholin-2-yl)-N-(pyridin-4-ylmethyl)acetamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-2-morpholin-2-yl-N-(pyridin-4-ylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0824871
• LogD (pH = 7.4): 0.7143232
• Log P: 1.7938097
• 摩尔折射率: 94.8522 cm^3
• 极化性: 36.86865 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.3
• LOG S: -1.99
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6